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Tb2TeAs

Alexandria ALEX

Alex-ID: agm035073793 · Space group: Fd-3m (#227)

Basic Information

Formula
Tb2TeAs
Alex-ID
agm035073793
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
437.44
ų
Cell a
8.5208
Å
Cell b
8.5208
Å
Cell c
8.5208
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2TeAs
Tb
8.00 · 50.0%
Te
4.00 · 25.0%
As
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-1.5057
eV/atom
Corrected total energy
-92.3152
eV
Raw total energy
-92.3152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_10435_spg141

Decomposition

Tb2TeAs

Computed at

2025-01-17 16:52:31

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035073793).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm035073793
data_agm035073793
_cell_length_a     8.52077
_cell_length_b     8.52077
_cell_length_c     8.52077
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       437.44348
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Tb1 Tb 0.86457 0.86457 0.86457 1.00000
  Tb2 Tb 0.40630 0.86457 0.86457 1.00000
  Tb3 Tb 0.84370 0.38543 0.38543 1.00000
  Tb4 Tb 0.38543 0.38543 0.38543 1.00000
  Tb5 Tb 0.86457 0.86457 0.40630 1.00000
  Tb6 Tb 0.86457 0.40630 0.86457 1.00000
  Tb7 Tb 0.38543 0.84370 0.38543 1.00000
  Tb8 Tb 0.38543 0.38543 0.84370 1.00000
  Te1 Te 0.12500 0.62500 0.12500 1.00000
  Te2 Te 0.12500 0.12500 0.62500 1.00000
  Te3 Te 0.12500 0.12500 0.12500 1.00000
  Te4 Te 0.62500 0.12500 0.12500 1.00000
  As1 As 0.62500 0.62500 0.62500 1.00000
  As2 As 0.12500 0.62500 0.62500 1.00000
  As3 As 0.62500 0.12500 0.62500 1.00000
  As4 As 0.62500 0.62500 0.12500 1.00000
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